(4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C29H39NO3Si — CID 122364545

About (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 122364545) has the molecular formula C29H39NO3Si and a molecular weight of 477.72 g/mol. Its IUPAC name is (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 122364545
• Molecular Formula: C29H39NO3Si
• Molecular Weight: 477.72 g/mol
• Exact Mass: 477.27
• IUPAC Name: (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC/C=C/C(C)=C(/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C29H39NO3Si/c1-8-9-16-23(4)27(30-26(22(2)3)21-32-28(30)31)33-34(29(5,6)7,24-17-12-10-13-18-24)25-19-14-11-15-20-25/h9-20,22,26H,8,21H2,1-7H3/b16-9+,27-23+/t26-/m1/s1
• InChIKey: JUKNBWLWNMQONU-QDFUZHFFSA-N
• XLogP: 6.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.72
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 122364545) is (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC/C=C/C(C)=C(/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is JUKNBWLWNMQONU-QDFUZHFFSA-N. The full InChI is InChI=1S/C29H39NO3Si/c1-8-9-16-23(4)27(30-26(22(2)3)21-32-28(30)31)33-34(29(5,6)7,24-17-12-10-13-18-24)25-19-14-11-15-20-25/h9-20,22,26H,8,21H2,1-7H3/b16-9+,27-23+/t26-/m1/s1.

What are the key properties of (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 477.72 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(1E,3E)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylhexa-1,3-dienyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 122364545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).